Source code for pyscf.prop.freq.uks

#!/usr/bin/env python
# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
#     http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
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# Author: Qiming Sun <osirpt.sun@gmail.com>
#

'''
See also pyscf/hessian/uks.py
'''

from pyscf.hessian import uks as uks_hess
from pyscf.prop.freq.rhf import kernel

[docs]class Frequency(uks_hess.Hessian): def __init__(self, mf): self.nroots = None self.freq = None self.mode = None self.conv_tol = 1e-3 uks_hess.Hessian.__init__(self, mf) kernel = kernel
Freq = Frequency if __name__ == '__main__': import numpy from pyscf import lib from pyscf import gto from pyscf import dft mol = gto.Mole() mol.verbose = 0 mol.output = None mol.atom = [ [1 , (1. , 0. , 0.000)], [1 , (0. , 1. , 0.000)], [1 , (0. , -1.517 , 1.177)], [1 , (0. , 1.517 , 1.177)] ] mol.basis = '631g' mol.spin = 2 mol.unit = 'B' mol.build() mf = dft.UKS(mol) mf.conv_tol = 1e-14 mf.scf() n3 = mol.natm * 3 hobj = uks_hess.Hessian(mf) e2 = hobj.kernel() numpy.random.seed(1) x = numpy.random.random((mol.natm,3)) e2x = numpy.einsum('abxy,ax->by', e2, x) print(lib.finger(e2x) - -0.15366054253827535) hop = Freq(mf).gen_hop()[0] print(lib.finger(hop(x)) - -0.15366054253827535) print(abs(e2x-hop(x).reshape(mol.natm,3)).sum()) print(Freq(mf).set(nroots=1).kernel()[0]) print(numpy.linalg.eigh(e2.transpose(0,2,1,3).reshape(n3,n3))[0])